REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2l0j_1_D DATA FIRST_RESID 22 DATA SEQUENCE SSDPLVVAAS IIGILHLILW ILDRLFFKSI YRFFEHGLKR G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 22 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 22 S C 0.000 174.600 174.600 -0.001 0.000 1.055 22 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 22 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 23 S N 5.623 121.323 115.700 -0.000 0.000 2.593 23 S HA 0.205 4.675 4.470 0.000 0.000 0.269 23 S C 0.880 175.480 174.600 0.000 0.000 1.334 23 S CA -0.922 57.278 58.200 0.000 0.000 1.015 23 S CB 1.265 64.465 63.200 0.000 0.000 0.912 23 S HN 0.046 8.356 8.310 -0.000 0.000 0.541 24 D N 2.750 123.151 120.400 0.000 0.000 2.097 24 D HA -0.078 4.562 4.640 0.000 0.000 0.195 24 D C 0.367 176.668 176.300 0.001 0.000 0.989 24 D CA 2.938 56.938 54.000 0.001 0.000 0.827 24 D CB -1.907 38.893 40.800 0.001 0.000 0.966 24 D HN 0.489 8.860 8.370 0.001 0.000 0.456 25 P HA -0.107 4.315 4.420 0.002 0.000 0.215 25 P C 1.126 178.427 177.300 0.002 0.000 1.153 25 P CA 2.279 65.380 63.100 0.002 0.000 0.853 25 P CB -0.270 31.431 31.700 0.002 0.000 0.788 26 L N -2.815 118.409 121.223 0.001 0.000 2.017 26 L HA -0.240 4.101 4.340 0.002 0.000 0.208 26 L C 1.596 178.467 176.870 0.001 0.000 1.073 26 L CA 3.103 57.944 54.840 0.001 0.000 0.745 26 L CB -0.450 41.609 42.059 0.000 0.000 0.894 26 L HN -0.340 7.891 8.230 0.001 0.000 0.432 27 V N -0.908 119.006 119.914 0.000 0.000 2.358 27 V HA -0.476 3.643 4.120 -0.001 0.000 0.246 27 V C 1.943 178.038 176.094 0.001 0.000 1.047 27 V CA 4.619 66.919 62.300 -0.001 0.000 1.035 27 V CB -0.354 31.468 31.823 -0.001 0.000 0.658 27 V HN -0.426 7.764 8.190 -0.000 0.000 0.452 28 V N 1.009 120.924 119.914 0.002 0.000 2.295 28 V HA -0.503 3.619 4.120 0.003 0.000 0.246 28 V C 1.852 177.948 176.094 0.005 0.000 1.049 28 V CA 4.529 66.831 62.300 0.003 0.000 1.024 28 V CB -0.312 31.512 31.823 0.003 0.000 0.648 28 V HN 0.135 8.326 8.190 0.002 0.000 0.447 29 A N -1.315 121.508 122.820 0.005 0.000 1.902 29 A HA -0.369 3.955 4.320 0.007 0.000 0.217 29 A C 1.714 179.302 177.584 0.007 0.000 1.181 29 A CA 3.287 55.327 52.037 0.006 0.000 0.623 29 A CB -0.976 18.027 19.000 0.006 0.000 0.818 29 A HN 0.206 8.250 8.150 0.004 0.108 0.443 30 A N -2.019 120.804 122.820 0.004 0.000 1.902 30 A HA -0.338 3.984 4.320 0.004 0.000 0.217 30 A C 2.249 179.836 177.584 0.005 0.000 1.181 30 A CA 3.145 55.184 52.037 0.003 0.000 0.623 30 A CB -0.732 18.267 19.000 -0.001 0.000 0.818 30 A HN 0.473 8.515 8.150 0.003 0.110 0.443 31 S N -0.025 115.678 115.700 0.005 0.000 2.345 31 S HA -0.310 4.162 4.470 0.004 0.000 0.220 31 S C 2.193 176.800 174.600 0.012 0.000 1.031 31 S CA 3.454 61.657 58.200 0.006 0.000 0.996 31 S CB -0.377 62.825 63.200 0.004 0.000 0.882 31 S HN -0.034 8.278 8.310 0.003 0.000 0.445 32 I N 3.152 123.730 120.570 0.013 0.000 2.145 32 I HA -0.563 3.618 4.170 0.017 0.000 0.244 32 I C 2.241 178.372 176.117 0.024 0.000 1.075 32 I CA 3.695 65.004 61.300 0.016 0.000 1.332 32 I CB -0.285 37.723 38.000 0.013 0.000 1.033 32 I HN -0.327 7.889 8.210 0.010 0.000 0.410 33 I N -1.536 119.048 120.570 0.024 0.000 2.264 33 I HA -0.533 3.661 4.170 0.040 0.000 0.248 33 I C 1.956 178.104 176.117 0.052 0.000 1.111 33 I CA 3.965 65.286 61.300 0.035 0.000 1.382 33 I CB -0.618 37.397 38.000 0.025 0.000 1.060 33 I HN 0.472 8.583 8.210 0.018 0.110 0.418 34 G N -0.541 108.281 108.800 0.036 0.000 2.422 34 G HA2 -0.320 3.668 3.960 0.047 0.000 0.218 34 G HA3 -0.320 3.652 3.960 0.021 0.000 0.218 34 G C 1.229 176.164 174.900 0.058 0.000 1.146 34 G CA 2.117 47.242 45.100 0.041 0.000 0.769 34 G HN -0.125 8.095 8.290 0.023 0.084 0.547 35 I N 2.142 122.738 120.570 0.044 0.000 2.179 35 I HA -0.507 3.688 4.170 0.041 0.000 0.242 35 I C 1.352 177.502 176.117 0.056 0.000 1.088 35 I CA 3.324 64.650 61.300 0.043 0.000 1.357 35 I CB -0.215 37.803 38.000 0.030 0.000 1.051 35 I HN -0.462 7.768 8.210 0.035 0.000 0.409 36 L N -0.019 121.239 121.223 0.058 0.000 2.042 36 L HA -0.569 3.796 4.340 0.041 0.000 0.210 36 L C 1.684 178.600 176.870 0.076 0.000 1.076 36 L CA 3.520 58.394 54.840 0.057 0.000 0.749 36 L CB -0.441 41.648 42.059 0.050 0.000 0.893 36 L HN -0.406 7.700 8.230 0.057 0.158 0.432 37 H N -0.589 118.504 119.070 0.037 0.000 2.353 37 H HA -0.311 4.290 4.556 0.075 0.000 0.300 37 H C 2.132 177.524 175.328 0.106 0.000 1.090 37 H CA 4.156 60.243 56.048 0.065 0.000 1.327 37 H CB 0.691 30.478 29.762 0.042 0.000 1.383 37 H HN -0.170 8.229 8.280 0.198 0.000 0.508 38 L N -0.123 121.151 121.223 0.086 0.000 2.046 38 L HA -0.287 4.091 4.340 0.065 0.000 0.208 38 L C 1.927 178.828 176.870 0.052 0.000 1.077 38 L CA 2.783 57.658 54.840 0.058 0.000 0.747 38 L CB -0.276 41.814 42.059 0.052 0.000 0.896 38 L HN -0.742 7.575 8.230 0.145 0.000 0.432 39 I N -1.453 119.139 120.570 0.036 0.000 2.226 39 I HA -0.566 3.633 4.170 0.047 0.000 0.245 39 I C 1.929 178.058 176.117 0.020 0.000 1.100 39 I CA 4.027 65.350 61.300 0.037 0.000 1.374 39 I CB -0.496 37.528 38.000 0.040 0.000 1.057 39 I HN -0.136 8.096 8.210 0.038 0.000 0.413 40 L N -0.232 120.972 121.223 -0.031 0.000 2.046 40 L HA -0.344 3.971 4.340 -0.041 0.000 0.208 40 L C 1.461 178.273 176.870 -0.096 0.000 1.077 40 L CA 3.364 58.155 54.840 -0.081 0.000 0.747 40 L CB -0.435 41.541 42.059 -0.138 0.000 0.896 40 L HN -0.244 7.879 8.230 -0.046 0.080 0.432 41 W N -1.178 119.937 121.300 -0.309 0.000 2.363 41 W HA -0.367 4.177 4.660 -0.193 0.000 0.296 41 W C 1.553 178.011 176.519 -0.102 0.000 1.212 41 W CA 3.701 60.920 57.345 -0.210 0.000 1.260 41 W CB 0.224 29.564 29.460 -0.200 0.000 1.131 41 W HN 0.070 8.216 8.180 -0.058 0.000 0.530 42 I N -2.733 117.900 120.570 0.104 0.000 2.202 42 I HA -0.565 3.626 4.170 0.036 0.000 0.242 42 I C 1.690 177.757 176.117 -0.083 0.000 1.091 42 I CA 3.534 64.846 61.300 0.020 0.000 1.368 42 I CB -0.103 37.917 38.000 0.033 0.000 1.058 42 I HN -0.659 7.632 8.210 0.133 0.000 0.410 43 L N 0.129 121.331 121.223 -0.036 0.000 2.043 43 L HA -0.554 3.807 4.340 0.034 0.000 0.212 43 L C 1.625 178.482 176.870 -0.021 0.000 1.075 43 L CA 3.597 58.452 54.840 0.024 0.000 0.752 43 L CB -0.275 41.845 42.059 0.102 0.000 0.891 43 L HN 0.069 8.271 8.230 -0.006 0.024 0.432 44 D N -3.746 116.577 120.400 -0.128 0.000 2.218 44 D HA -0.259 4.309 4.640 -0.120 0.000 0.204 44 D C 1.695 177.954 176.300 -0.069 0.000 0.976 44 D CA 3.197 57.088 54.000 -0.181 0.000 0.853 44 D CB 0.170 40.709 40.800 -0.434 0.000 0.939 44 D HN 0.018 8.191 8.370 -0.180 0.089 0.481 45 R N -1.744 118.688 120.500 -0.114 0.000 2.087 45 R HA 0.038 4.411 4.340 0.057 0.000 0.213 45 R C 2.743 179.011 176.300 -0.053 0.000 1.137 45 R CA 1.760 57.830 56.100 -0.050 0.000 1.022 45 R CB 0.111 30.342 30.300 -0.115 0.000 0.920 45 R HN -0.695 7.302 8.270 -0.149 0.183 0.451 46 L N 0.054 121.158 121.223 -0.198 0.000 2.093 46 L HA -0.174 3.985 4.340 -0.301 0.000 0.208 46 L C 0.451 177.050 176.870 -0.451 0.000 1.085 46 L CA 2.524 57.108 54.840 -0.425 0.000 0.755 46 L CB 0.559 42.183 42.059 -0.725 0.000 0.904 46 L HN 0.036 8.141 8.230 -0.209 0.000 0.435 47 F N -3.399 116.592 119.950 0.068 0.000 2.627 47 F HA 0.266 4.843 4.527 0.082 0.000 0.329 47 F C 0.010 175.876 175.800 0.109 0.000 1.378 47 F CA -2.532 55.512 58.000 0.073 0.000 1.134 47 F CB -0.858 38.160 39.000 0.030 0.000 1.229 47 F HN -0.217 7.952 8.300 -0.049 0.102 0.537 48 F N 2.682 122.707 119.950 0.125 0.000 2.154 48 F HA -0.411 4.158 4.527 0.070 0.000 0.301 48 F C 1.074 176.983 175.800 0.182 0.000 1.087 48 F CA 3.564 61.630 58.000 0.110 0.000 1.274 48 F CB 0.509 39.558 39.000 0.082 0.000 1.009 48 F HN -0.312 8.135 8.300 0.368 0.074 0.485 49 K N -2.859 117.669 120.400 0.212 0.000 2.148 49 K HA -0.382 3.976 4.320 0.063 0.000 0.204 49 K C 2.044 178.700 176.600 0.092 0.000 1.050 49 K CA 2.846 59.194 56.287 0.101 0.000 0.942 49 K CB -0.527 32.010 32.500 0.061 0.000 0.724 49 K HN 0.015 8.389 8.250 0.276 0.042 0.446 50 S N -0.248 115.507 115.700 0.092 0.000 2.368 50 S HA -0.251 4.260 4.470 0.068 0.000 0.225 50 S C 1.566 176.214 174.600 0.081 0.000 1.030 50 S CA 3.655 61.899 58.200 0.073 0.000 0.999 50 S CB -0.291 62.945 63.200 0.060 0.000 0.844 50 S HN -0.489 7.895 8.310 0.125 0.000 0.459 51 I N -0.851 119.734 120.570 0.025 0.000 2.676 51 I HA -0.248 3.957 4.170 0.058 0.000 0.259 51 I C 1.508 177.671 176.117 0.077 0.000 1.194 51 I CA 0.631 61.932 61.300 0.002 0.000 1.473 51 I CB -0.805 37.110 38.000 -0.142 0.000 1.096 51 I HN -0.533 7.672 8.210 -0.009 0.000 0.443 52 Y N 1.446 121.693 120.300 -0.089 0.000 2.163 52 Y HA -0.444 4.110 4.550 0.007 0.000 0.288 52 Y C 1.744 177.686 175.900 0.071 0.000 1.136 52 Y CA 4.745 62.827 58.100 -0.031 0.000 1.147 52 Y CB -0.017 38.387 38.460 -0.094 0.000 0.987 52 Y HN -0.949 7.216 8.280 0.106 0.179 0.509 53 R N -2.092 118.585 120.500 0.295 0.000 2.081 53 R HA -0.339 4.125 4.340 0.206 0.000 0.235 53 R C 2.466 178.890 176.300 0.206 0.000 1.131 53 R CA 2.046 58.275 56.100 0.214 0.000 0.960 53 R CB -1.106 29.286 30.300 0.154 0.000 0.856 53 R HN -0.610 7.814 8.270 0.256 0.000 0.436 54 F N 1.127 121.146 119.950 0.115 0.000 2.146 54 F HA -0.339 4.265 4.527 0.129 0.000 0.298 54 F C 1.243 177.154 175.800 0.186 0.000 1.096 54 F CA 3.212 61.287 58.000 0.125 0.000 1.275 54 F CB 0.072 39.117 39.000 0.074 0.000 1.008 54 F HN -0.942 7.573 8.300 0.358 0.000 0.480 55 F N -0.077 119.889 119.950 0.027 0.000 2.146 55 F HA -0.371 4.106 4.527 -0.083 0.000 0.298 55 F C 1.444 177.156 175.800 -0.147 0.000 1.096 55 F CA 1.033 58.981 58.000 -0.087 0.000 1.275 55 F CB -0.074 38.845 39.000 -0.134 0.000 1.008 55 F HN -0.291 8.236 8.300 0.378 0.000 0.480 56 E N 0.185 120.307 120.200 -0.129 0.000 2.085 56 E HA -0.552 3.588 4.350 -0.351 0.000 0.194 56 E C 1.887 178.378 176.600 -0.182 0.000 0.994 56 E CA 3.567 59.851 56.400 -0.193 0.000 0.801 56 E CB -0.175 29.517 29.700 -0.014 0.000 0.743 56 E HN 0.058 8.433 8.360 0.025 0.000 0.453 57 H N -0.339 118.625 119.070 -0.176 0.000 2.387 57 H HA -0.247 4.222 4.556 -0.145 0.000 0.299 57 H C 2.327 177.512 175.328 -0.238 0.000 1.090 57 H CA 3.268 59.194 56.048 -0.203 0.000 1.332 57 H CB 0.061 29.685 29.762 -0.230 0.000 1.386 57 H HN -0.385 7.900 8.280 0.009 0.000 0.516 58 G N -1.634 106.976 108.800 -0.316 0.000 2.402 58 G HA2 -0.302 3.511 3.960 -0.245 0.000 0.216 58 G HA3 -0.302 3.560 3.960 -0.163 0.000 0.216 58 G C 0.945 175.716 174.900 -0.215 0.000 1.162 58 G CA 1.564 46.517 45.100 -0.244 0.000 0.777 58 G HN -0.426 7.613 8.290 -0.286 0.079 0.539 59 L N 0.237 121.303 121.223 -0.262 0.000 2.093 59 L HA -0.353 3.868 4.340 -0.198 0.000 0.208 59 L C 2.619 179.350 176.870 -0.232 0.000 1.085 59 L CA 2.256 56.938 54.840 -0.265 0.000 0.755 59 L CB -0.297 41.522 42.059 -0.399 0.000 0.904 59 L HN -0.255 7.791 8.230 -0.308 0.000 0.435 60 K N 0.442 120.677 120.400 -0.275 0.000 2.063 60 K HA -0.289 3.918 4.320 -0.189 0.000 0.208 60 K C 1.514 177.978 176.600 -0.226 0.000 1.048 60 K CA 2.585 58.722 56.287 -0.250 0.000 0.928 60 K CB 0.026 32.331 32.500 -0.325 0.000 0.713 60 K HN -0.126 7.935 8.250 -0.316 0.000 0.442 61 R N -4.110 116.224 120.500 -0.276 0.000 2.432 61 R HA 0.238 4.488 4.340 -0.149 0.000 0.260 61 R C 0.076 176.298 176.300 -0.130 0.000 0.935 61 R CA -1.018 54.964 56.100 -0.197 0.000 1.080 61 R CB 0.272 30.436 30.300 -0.226 0.000 1.155 61 R HN -0.362 7.689 8.270 -0.366 0.000 0.531 62 G N 0.000 108.726 108.800 -0.123 0.000 0.000 62 G HA2 0.000 nan 3.960 nan 0.000 0.000 62 G HA3 0.000 3.914 3.960 -0.076 0.000 0.000 62 G CA 0.000 45.053 45.100 -0.079 0.000 0.000 62 G HN 0.000 8.146 8.290 -0.150 0.054 0.000